2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone |
| CAS number | 68133-79-9 |
| JECFA number | 1117 |
| Flavouring type | substances |
| FL No. | 07.257 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6437428 |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one |
| InChI | InChI=1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+ |
| InChI Key | ZNSALEJHPSBXDK-JLHYYAGUSA-N |
| Canonical SMILES | CC(=CCCC(=CCC1CCCC1=O)C)C |
| Molecular Formula | C15H24O |
| Wikipedia | (2E)-2-(3,7-dimethyl-2,6-octadienyl)cyclopentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.356 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 293.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q S A g A A C A A A A A A C I A q B S A A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i A C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 220.183 |
| Exact Mass | 220.183 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9556 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.7707 |
| P-glycoprotein Substrate | Non-substrate | 0.5830 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5631 |
| Non-inhibitor | 0.6909 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7863 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5045 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8493 |
| CYP450 2D6 Substrate | Non-substrate | 0.8257 |
| CYP450 3A4 Substrate | Substrate | 0.6157 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6873 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8663 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9505 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7805 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6383 |
| Non-inhibitor | 0.8402 | |
| AMES Toxicity | Non AMES toxic | 0.9336 |
| Carcinogens | Non-carcinogens | 0.7946 |
| Fish Toxicity | High FHMT | 0.9470 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9686 |
| Honey Bee Toxicity | High HBT | 0.8472 |
| Biodegradation | Ready biodegradable | 0.5773 |
| Acute Oral Toxicity | III | 0.5125 |
| Carcinogenicity (Three-class) | Non-required | 0.5852 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0166 | LogS |
| Caco-2 Permeability | 1.4671 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1601 | LD50, mol/kg |
| Fish Toxicity | 0.5808 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6193 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monocyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
From ClassyFire